@MOLECULE 73425420 77 80 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7788 -1.6626 0.2446 O.3 1 noname -0.3864 2 O2 -0.2671 -6.5332 -1.0492 O.3 1 noname -0.3926 3 O3 -2.6585 -2.8371 2.5547 O.3 1 noname -0.2017 4 O4 4.7064 -6.9424 -3.2864 O.3 1 noname -0.2056 5 O5 -1.3694 -2.1485 4.9611 O.3 1 noname -0.2060 6 O6 -4.8081 -3.2984 2.0661 O.2 1 noname -0.2548 7 O7 5.2113 -6.9223 -5.4812 O.2 1 noname -0.2551 8 O8 -1.3706 -2.3327 7.2057 O.2 1 noname -0.2552 9 C1 0.0359 -3.2596 0.8067 C.3 1 noname 0.0046 10 C2 1.1345 -2.6114 -0.1413 C.3 1 noname -0.0297 11 C3 2.3119 -3.6479 -0.4072 C.3 1 noname -0.0321 12 C4 1.7695 -5.0789 -0.8329 C.3 1 noname -0.0064 13 C5 2.6549 -6.1520 -0.0892 C.3 1 noname -0.0240 14 C6 -0.8078 -1.9777 1.2364 C.3 1 noname 0.0995 15 C7 0.1952 -5.1892 -0.9683 C.3 1 noname 0.0584 16 C8 -0.7057 -4.3829 0.0264 C.3 1 noname -0.0182 17 C9 4.2130 -5.8497 -0.2597 C.3 1 noname -0.0331 18 C10 1.4895 -1.2892 0.5780 C.3 1 noname -0.0467 19 C11 3.6300 -3.3391 -1.1995 C.3 1 noname -0.0495 20 C12 0.1879 -0.8017 1.2457 C.3 1 noname -0.0206 21 C13 4.6383 -4.5703 -1.0893 C.3 1 noname -0.0495 22 C14 2.3419 -7.5436 -0.6427 C.3 1 noname -0.0447 23 C15 0.5341 -4.0989 2.0463 C.3 1 noname -0.0564 24 C16 4.9124 -7.0843 -0.8319 C.3 1 noname -0.0227 25 C17 2.3659 -6.1924 1.4127 C.3 1 noname -0.0590 26 C18 -1.5929 -1.8988 2.5750 C.3 1 noname 0.1203 27 C19 2.7126 -7.5978 -2.1261 C.3 1 noname -0.0255 28 C20 4.2274 -7.6587 -2.1577 C.3 1 noname 0.0676 29 C21 -0.6520 -2.2206 3.7378 C.3 1 noname 0.0861 30 C22 -3.8701 -2.4724 2.0839 C.2 1 noname 0.1407 31 C23 4.7896 -7.5528 -4.4877 C.2 1 noname 0.1392 32 C24 -0.7390 -2.3961 6.1289 C.2 1 noname 0.1390 33 C25 -4.0846 -1.1134 1.5955 C.3 1 noname 0.0220 34 C26 4.3870 -8.9494 -4.6263 C.3 1 noname 0.0220 35 C27 0.6804 -2.7380 6.1341 C.3 1 noname 0.0220 36 H1 0.6962 -2.2921 -1.1059 H 1 noname 0.0312 37 H2 2.7523 -3.6979 0.5891 H 1 noname 0.0309 38 H3 2.0479 -5.3011 -1.8561 H 1 noname 0.0337 39 H4 -0.1170 -4.7642 -1.9360 H 1 noname 0.0603 40 H5 -1.5495 -3.9537 -0.5139 H 1 noname 0.0300 41 H6 -1.1041 -5.0614 0.7806 H 1 noname 0.0300 42 H7 4.5846 -5.7246 0.7574 H 1 noname 0.0309 43 H8 1.8191 -0.5536 -0.1557 H 1 noname 0.0271 44 H9 2.2256 -1.4983 1.3542 H 1 noname 0.0271 45 H10 3.3902 -3.1584 -2.2473 H 1 noname 0.0270 46 H11 4.0946 -2.4198 -0.8428 H 1 noname 0.0270 47 H12 -0.2252 0.0287 0.6731 H 1 noname 0.0297 48 H13 0.4250 -0.4778 2.2591 H 1 noname 0.0297 49 H14 4.9527 -4.8729 -2.0881 H 1 noname 0.0270 50 H15 5.5665 -4.1951 -0.6585 H 1 noname 0.0270 51 H16 1.2779 -7.7500 -0.5263 H 1 noname 0.0273 52 H17 2.9187 -8.2900 -0.0965 H 1 noname 0.0273 53 H18 -0.3263 -4.4773 2.5983 H 1 noname 0.0237 54 H19 1.1332 -3.4633 2.6983 H 1 noname 0.0237 55 H20 1.1394 -4.9360 1.6986 H 1 noname 0.0237 56 H21 4.9478 -7.8662 -0.0733 H 1 noname 0.0296 57 H22 5.9594 -6.8546 -1.0297 H 1 noname 0.0296 58 H23 2.9978 -6.9450 1.8842 H 1 noname 0.0236 59 H24 1.3179 -6.4449 1.5744 H 1 noname 0.0236 60 H25 2.5760 -5.2161 1.8495 H 1 noname 0.0236 61 H26 -1.9959 -0.8939 2.7012 H 1 noname 0.0665 62 H27 2.3031 -8.5052 -2.5700 H 1 noname 0.0293 63 H28 2.3172 -6.7103 -2.6203 H 1 noname 0.0293 64 H29 4.5520 -8.6952 -2.2492 H 1 noname 0.0609 65 H30 -1.3286 -1.4763 -0.6057 H 1 noname 0.2109 66 H31 -1.2437 -6.5383 -1.1312 H 1 noname 0.2104 67 H32 -0.2490 -3.2255 3.6116 H 1 noname 0.0601 68 H33 0.1660 -1.5004 3.7533 H 1 noname 0.0601 69 H34 -4.8677 -0.6352 2.1839 H 1 noname 0.0336 70 H35 -4.3861 -1.1469 0.5485 H 1 noname 0.0336 71 H36 -3.1603 -0.5434 1.6893 H 1 noname 0.0336 72 H37 3.5746 -9.0232 -5.3493 H 1 noname 0.0336 73 H38 4.0501 -9.3279 -3.6613 H 1 noname 0.0336 74 H39 5.2357 -9.5396 -4.9719 H 1 noname 0.0336 75 H40 0.8147 -3.7250 6.5767 H 1 noname 0.0336 76 H41 1.0563 -2.7444 5.1110 H 1 noname 0.0336 77 H42 1.2297 -1.9999 6.7185 H 1 noname 0.0336 @BOND 1 14 1 1 2 1 65 1 3 15 2 1 4 2 66 1 5 26 3 1 6 3 30 1 7 28 4 1 8 4 31 1 9 5 29 1 10 5 32 1 11 6 30 2 12 7 31 2 13 8 32 2 14 9 10 1 15 9 14 1 16 9 16 1 17 9 23 1 18 10 11 1 19 10 18 1 20 10 36 1 21 11 12 1 22 11 19 1 23 11 37 1 24 12 13 1 25 12 15 1 26 12 38 1 27 13 17 1 28 13 22 1 29 13 25 1 30 14 20 1 31 14 26 1 32 15 16 1 33 15 39 1 34 16 40 1 35 16 41 1 36 17 21 1 37 17 24 1 38 17 42 1 39 18 20 1 40 18 43 1 41 18 44 1 42 19 21 1 43 19 45 1 44 19 46 1 45 20 47 1 46 20 48 1 47 21 49 1 48 21 50 1 49 22 27 1 50 22 51 1 51 22 52 1 52 23 53 1 53 23 54 1 54 23 55 1 55 24 28 1 56 24 56 1 57 24 57 1 58 25 58 1 59 25 59 1 60 25 60 1 61 26 29 1 62 26 61 1 63 27 28 1 64 27 62 1 65 27 63 1 66 28 64 1 67 29 67 1 68 29 68 1 69 30 33 1 70 31 34 1 71 32 35 1 72 33 69 1 73 33 70 1 74 33 71 1 75 34 72 1 76 34 73 1 77 34 74 1 78 35 75 1 79 35 76 1 80 35 77 1 @SUBSTRUCTURE 1 noname 1